TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 282.332 | Formula: C15H22O5
H donors: 0 H acceptors: 1 LogP: 2.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CCC(=O)OC(C)C)cc(c1OC)OC
InChi: 1S/C15H22O5/c1-10(2)20-14(16)7-6-11-8-12(17-3)15(19-5)13(9-11)18-4/h8-10H,6-7H2,1-5H3
InChiKey: LNACUTQUAKDJPH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0014	0.0146	0.0134
Trichomonas vaginalis	D-aminoacylase, putative	0.0044	0.0862	0.1152
Trichomonas vaginalis	esterase, putative	0.0044	0.0862	0.1152
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1028	0.1595
Schistosoma mansoni	hypothetical protein	0.022	0.4998	0.4964
Onchocerca volvulus		0.0044	0.0862	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0759	0.1178
Brugia malayi	beta-lactamase family protein	0.0044	0.0862	0.1337
Schistosoma mansoni	lamin	0.0017	0.0218	0.015
Brugia malayi	Bloom's syndrome protein homolog	0.0013	0.0135	0.0209
Trypanosoma brucei	PAB1-binding protein , putative	0.0041	0.0788	0.9149
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0018	0.0254	0.0243
Brugia malayi	MH2 domain containing protein	0.0014	0.0146	0.0226
Trypanosoma cruzi	PAB1-binding protein , putative	0.0041	0.0788	0.9149
Loa Loa (eye worm)	MH2 domain-containing protein	0.0014	0.0146	0.0226
Echinococcus granulosus	bloom syndrome protein	0.0013	0.0135	0.0123
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0012	0.0096	0.0373
Mycobacterium tuberculosis	Probable lipase LipD	0.0044	0.0862	0.1236
Schistosoma mansoni	calcium-activated potassium channel	0.0076	0.1602	0.1545
Plasmodium vivax	ataxin-2 like protein, putative	0.0041	0.0788	0.9117
Toxoplasma gondii	LsmAD domain-containing protein	0.0041	0.0788	0.9119
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0012	0.0018
Loa Loa (eye worm)	MH1 domain-containing protein	0.0014	0.0146	0.0226
Echinococcus granulosus	intermediate filament protein	0.0017	0.0218	0.0206
Trypanosoma cruzi	PAB1-binding protein , putative	0.0041	0.0788	0.9149
Brugia malayi	Cytochrome P450 family protein	0.0008	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0218	0.0338
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0011	0.007	0.0794
Mycobacterium leprae	Probable lipase LipE	0.0044	0.0862	0.5
Mycobacterium ulcerans	glutaminase	0.0282	0.6447	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1028	0.1595
Echinococcus granulosus	Smad4	0.0014	0.0146	0.0134
Echinococcus granulosus	smad	0.0014	0.0146	0.0134
Brugia malayi	hypothetical protein	0.0041	0.0788	0.1223
Echinococcus granulosus	geminin	0.022	0.4998	0.4992
Onchocerca volvulus		0.0044	0.0862	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0202	0.0191
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1028	0.1595
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0283	0.6476	1
Loa Loa (eye worm)	beta-lactamase	0.0044	0.0862	0.1337
Echinococcus multilocularis	GA binding protein alpha chain	0.0049	0.0965	0.0954
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0646	0.1002
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0862	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0202	0.0191
Loa Loa (eye worm)	transcription factor SMAD2	0.0203	0.4601	0.7137
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0005	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Brugia malayi	hypothetical protein	0.0027	0.0445	0.069
Toxoplasma gondii	isocitrate dehydrogenase	0.0011	0.007	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3308	0.5131
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0011	0.007	0.0058
Echinococcus multilocularis	lamin	0.0017	0.0218	0.0206
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0014	0.0146	0.0078
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0009	0.0033	0.0051
Schistosoma mansoni	hypothetical protein	0.003	0.0531	0.0466
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0146	0.0078
Brugia malayi	beta-lactamase	0.0044	0.0862	0.1337
Loa Loa (eye worm)	RecQ helicase	0.0013	0.0135	0.0209
Onchocerca volvulus		0.0044	0.0862	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0011	0.007	0.0794
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0202	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0646	0.1002
Echinococcus multilocularis	musashi	0.0017	0.0218	0.0206
Brugia malayi	intermediate filament protein	0.0017	0.0218	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0202	0.0314
Echinococcus multilocularis	microtubule associated protein 2	0.0433	1	1
Mycobacterium tuberculosis	Conserved protein	0.0044	0.0862	0.1236
Brugia malayi	Fli-1 protein	0.0148	0.3295	0.5111
Schistosoma mansoni	intermediate filament proteins	0.0017	0.0218	0.015
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0044	0.0862	0.0799
Brugia malayi	cytoplasmic intermediate filament protein	0.0009	0.0033	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0017	0.021	0.0326
Schistosoma mansoni	gabp alpha	0.0049	0.0965	0.0902
Mycobacterium tuberculosis	Conserved protein	0.0044	0.0862	0.1236
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0663	0.1028
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0044	0.0862	0.1236
Mycobacterium ulcerans	lipase LipD	0.0044	0.0862	0.1335
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0862	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0044	0.0862	0.1236
Schistosoma mansoni	hypothetical protein	0.022	0.4998	0.4964
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Brugia malayi	Ets-domain containing protein	0.0049	0.0965	0.1496
Echinococcus granulosus	lamin dm0	0.0017	0.0218	0.0206
Loa Loa (eye worm)	MH2 domain-containing protein	0.0203	0.4601	0.7137
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0011	0.007	0.0794
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0011	0.007	0.0794
Brugia malayi	beta-lactamase family protein	0.0044	0.0862	0.1337
Brugia malayi	isocitrate dehydrogenase	0.0011	0.007	0.0108
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0014	0.0146	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0017	0.0218	0.0338
Brugia malayi	Cytochrome P450 family protein	0.0008	0.0001	0.0002
Schistosoma mansoni	lamin	0.0017	0.0218	0.015
Plasmodium falciparum	ataxin-2 like protein, putative	0.0041	0.0788	1
Schistosoma mansoni	glutaminase	0.0282	0.6447	0.6423
Mycobacterium ulcerans	beta-lactamase	0.0044	0.0862	0.1335
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0044	0.0862	0.1337
Mycobacterium leprae	conserved hypothetical protein	0.0044	0.0862	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0044	0.0862	0.1335
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0011	0.007	0.0058
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1028	0.1595
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0146	0.0078
Echinococcus granulosus	beta LACTamase domain containing family member	0.0044	0.0862	0.0851
Plasmodium falciparum	ataxin-2 like protein, putative	0.0041	0.0788	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0011	0.007	0.0108
Trichomonas vaginalis	glutaminase, putative	0.0282	0.6447	1
Echinococcus granulosus	survival motor neuron protein 1	0.0148	0.3308	0.33
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Mycobacterium ulcerans	hypothetical protein	0.0044	0.0862	0.1335
Brugia malayi	MH1 domain containing protein	0.0014	0.0146	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0788	0.1223
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.1337
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0202	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0799	0.1239
Schistosoma mansoni	survival motor neuron protein	0.003	0.0531	0.0466
Echinococcus multilocularis	survival motor neuron protein 1	0.0148	0.3308	0.33
Brugia malayi	MH2 domain containing protein	0.0014	0.0146	0.0226
Echinococcus granulosus	GA binding protein alpha chain	0.0049	0.0965	0.0954
Schistosoma mansoni	smad	0.0014	0.0146	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0071	0.011
Toxoplasma gondii	isocitrate dehydrogenase	0.0011	0.007	0.0474
Loa Loa (eye worm)	cytochrome P450 family protein	0.0008	0.0001	0.0002
Trypanosoma brucei	hypothetical protein, conserved	0.0044	0.0862	1
Echinococcus granulosus	lamin	0.0017	0.0218	0.0206
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0011	0.007	0.0058
Schistosoma mansoni	Smad4	0.0014	0.0146	0.0078
Trichomonas vaginalis	D-aminoacylase, putative	0.0044	0.0862	0.1152
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0011	0.007	0.0058
Echinococcus multilocularis	lamin dm0	0.0017	0.0218	0.0206
Echinococcus granulosus	mothers against decapentaplegic 5	0.0014	0.0146	0.0134
Brugia malayi	MH2 domain containing protein	0.0203	0.4601	0.7137
Echinococcus multilocularis	bloom syndrome protein	0.0013	0.0135	0.0123
Echinococcus multilocularis	isocitrate dehydrogenase	0.0011	0.007	0.0058
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0044	0.0862	0.1236
Leishmania major	hypothetical protein, conserved	0.0041	0.0788	0.9149
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0146	0.0078
Leishmania major	hypothetical protein, conserved	0.0044	0.0862	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0011	0.007	0.0001
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0011	0.007	0.0058
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0014	0.0146	0.0134
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0044	0.0862	0.0851
Schistosoma mansoni	ets-related	0.0148	0.3295	0.3249
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0202	0.0191
Echinococcus multilocularis	Smad4	0.0014	0.0146	0.0134
Echinococcus multilocularis	small conductance calcium activated potassium	0.0117	0.2583	0.2574
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0044	0.0862	0.1337
Trichomonas vaginalis	penicillin-binding protein, putative	0.0044	0.0862	0.1152
Mycobacterium tuberculosis	Probable esterase LipL	0.0044	0.0862	0.1236
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0862	1
Schistosoma mansoni	hypothetical protein	0.0117	0.2583	0.2531
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0018	0.0254	0.0243
Loa Loa (eye worm)	cytochrome P450 family protein	0.0008	0.0001	0.0002
Onchocerca volvulus		0.003	0.0531	0.4871
Loa Loa (eye worm)	fli-1 protein	0.0148	0.3295	0.5111
Mycobacterium tuberculosis	Probable hydrolase	0.0044	0.0862	0.1236
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0011	0.007	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0005	0.0007
Schistosoma mansoni	hypothetical protein	0.0016	0.0202	0.0135
Schistosoma mansoni	calcium-activated potassium channel	0.0117	0.2583	0.2531
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.003	0.0531	0.0824
Toxoplasma gondii	ABC1 family protein	0.0044	0.0862	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0202	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0709	0.1099
Brugia malayi	hypothetical protein	0.0148	0.3308	0.5131
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0202	0.0191
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0049	0.0965	0.1496
Echinococcus granulosus	small conductance calcium activated potassium	0.0117	0.2583	0.2574
Mycobacterium tuberculosis	Conserved protein	0.0044	0.0862	0.1236
Loa Loa (eye worm)	Smad1	0.0014	0.0146	0.0226
Loa Loa (eye worm)	glutaminase	0.0282	0.6447	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0044	0.0862	0.1152
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0011	0.007	0.0445
Loa Loa (eye worm)	glutaminase 2	0.0282	0.6447	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0044	0.0862	0.0799
Brugia malayi	glutaminase DH11.1	0.0282	0.6447	1
Brugia malayi	Smad1	0.0014	0.0146	0.0226
Schistosoma mansoni	microtubule-associated protein tau	0.0433	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0044	0.0862	0.1152
Brugia malayi	Intermediate filament tail domain containing protein	0.0017	0.0218	0.0338
Brugia malayi	Isocitrate dehydrogenase	0.0011	0.007	0.0108
Loa Loa (eye worm)	CYP4Cod1	0.0008	0.0001	0.0002
Echinococcus multilocularis	geminin	0.022	0.4998	0.4992
Schistosoma mansoni	hypothetical protein	0.0016	0.0202	0.0135
Echinococcus granulosus	GPCR family 2	0.0016	0.0202	0.0191
Mycobacterium tuberculosis	Probable lipase LipE	0.0044	0.0862	0.1236
Schistosoma mansoni	hypothetical protein	0.0016	0.0202	0.0135
Loa Loa (eye worm)	intermediate filament protein	0.0017	0.0218	0.0338
Schistosoma mansoni	hypothetical protein	0.0016	0.0202	0.0135
Echinococcus multilocularis	smad	0.0014	0.0146	0.0134
Mycobacterium ulcerans	esterase/lipase LipP	0.0044	0.0862	0.1335
Brugia malayi	MH1 domain containing protein	0.0014	0.0146	0.0226
Schistosoma mansoni	hypothetical protein	0.0018	0.0254	0.0187
Brugia malayi	Ets-domain containing protein	0.0049	0.0965	0.1496
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0202	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0117	0.2583	0.4006
Schistosoma mansoni	hypothetical protein	0.0035	0.0646	0.0582

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 40 %	Antiinflammatory activity against TNF-alpha-induced ICAM1 protein expression in HUVEC at maximum tolerated dose pretreated for 2 hrs before TNFalpha challenge measured after 16 hrs by whole cell ELISA	ChEMBL.	21955679
MTD (ADMET)	= 65 ug ml-1	Cytotoxicity against HUVEC assessed as maximum tolerated dose for >95% cell viability after 24 hrs by MTT assay	ChEMBL.	21955679

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1911019

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1577417